[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate

C23H30F12O4 — CID 21063568

IUPAC[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate
SMILESCCOCOC(C1C2CC(C(CC)C2CC)C1C(OC(=O)CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H30F12O4/c1-5-11-12(6-2)14-9-13(11)16(18(20(24,25)26,21(27,28)29)38-10-37-8-4)17(14)19(22(30,31)32,23(33,34)35)39-15(36)7-3/h11-14,16-17H,5-10H2,1-4H3
InChIKeyNXDULYYLZCXXRH-UHFFFAOYSA-N
MW598.47 g/mol
LogP7.61
Rot. Bonds10

About [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate

[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate (PubChem CID 21063568) has the molecular formula C23H30F12O4 and a molecular weight of 598.47 g/mol. Its IUPAC name is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate.

Molecular Properties

Compound Name[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate
PubChem CID21063568
Molecular FormulaC23H30F12O4
Molecular Weight598.47 g/mol
Exact Mass598.20
IUPAC Name[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate
SMILESCCOCOC(C1C2CC(C(CC)C2CC)C1C(OC(=O)CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H30F12O4/c1-5-11-12(6-2)14-9-13(11)16(18(20(24,25)26,21(27,28)29)38-10-37-8-4)17(14)19(22(30,31)32,23(33,34)35)39-15(36)7-3/h11-14,16-17H,5-10H2,1-4H3
InChIKeyNXDULYYLZCXXRH-UHFFFAOYSA-N
XLogP7.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate with MolForge

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Related Compounds

5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743925
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20743926
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743932
5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781751
2-[3-(Ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20781752
[4-[2,3,3,3-Tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826525
Methyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020837
[2-[[5,6-Dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053300

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate?
The IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate (CID 21063568) is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate.
What is the SMILES notation for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate?
The canonical SMILES for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate is CCOCOC(C1C2CC(C(CC)C2CC)C1C(OC(=O)CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate?
The InChIKey is NXDULYYLZCXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F12O4/c1-5-11-12(6-2)14-9-13(11)16(18(20(24,25)26,21(27,28)29)38-10-37-8-4)17(14)19(22(30,31)32,23(33,34)35)39-15(36)7-3/h11-14,16-17H,5-10H2,1-4H3.
What are the key properties of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate?
[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate has a molecular weight of 598.47 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate is sourced from PubChem (CID 21063568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).